Dear All,
Suppose I am doing a "vc-relax" calculation in quantum espresso
starting from experimental structure. Now I want to apply hydrostatic
pressure by using 'press' flag in namelist and optimize further.
Is it possible to recover structural parameters (like a, b, c, angles
and
Hi all,
I'm interested in doing DFT+U calculations on the rare earth mono-nitride
GdN. The most successful calculations in the past have used multiple
Hubbard U terms (U_f and U_d) on the 4f and 5d electron channels on the Gd
ion. This has been done before using QE (Comput. Mater. Sci 95 (2014)
Dear all
In adsorption calculation: If use different mixing beta for clean surface &
complex system ? Will it affect the accuracy of adsorption energy calculated ?
If I included dipole correction for complex system, should I include it also
for the clean slab surface?
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But what is the point if you can use D3 in QE directly? (and D4 via ASE)
Best regards,
Michal Krompiec
Merck KGaA
On Mon, Aug 17, 2020 at 8:49 PM Ilias Miroslav, doc. RNDr., PhD. <
miroslav.il...@umb.sk> wrote:
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Hello,
there is nice the work of Trombach et al., https://doi.org/10.1039/C9CP02455G .
Authors constructed D3 enhanced PAW potentials for some superheavy elements,
but only in VASP POTCAR format (see them in
http://www.rsc.org/suppdata/c9/cp/c9cp02455g/c9cp02455g3.zip , also
Dear Sebastian, dear Stephano
This is because when you do a restart, you generally rerun a previous job with
exactelly the same positions,
it is then relevant to begin the wfcs (starting wfc=file that read wfc.#k) and
total potential (startingpot='file' that read charg-density.dat)
In some
Am 17.08.2020 um 09:15 schrieb Antoine Jay:
Please note that I start from the wfcs of exactely the same configuration and
parameters by using startingwfc='file',
but I do not use startingpot='file'.
Instead I have activated input_drho='rho.in'
This may be a novice question, but what actually
Hello,
The release notes for QE 6.6 mention "ParO and PPCG iterative
diagonalization algorithms". Are any benchmarks available? For what cases
are these methods faster than CG?
Best,
Michal Krompiec
Merck KGaA
___
Quantum ESPRESSO is supported by MaX
Dear allI'm trying to study the effect of monolayer coverage (ML) on
adsorption energy for Sulfur on Ni2P surface (2x2x2). The complex system ( one
S adatom +slab) (ML=0.25) does converge well , however after increasing the
coverage to ML=0.5 (two sulfur adatoms + slab), the system doesn't
Dear AllI'm attempting to calculate the adsorption energy Sulfur (Monolayer
coverage= 0.444) in 4-layer slab of Ni2P(001).The clean surface of
Ni2P(001)(without Sulfur adsorbate) is converging well, but my problem is that
the complex system (Sulfur + slab)is not converging even after 200 step.
Dear Prasenjit,
> It is metallic at PBE level and it is expected to be so.
Ok, so I would use degauss=0.02 Ry and the 'MV' smearing method.
> Let me try with your suggestions and see if I can make the calculations
> converge.
Ok
Greetings,
Iurii
--
Dr. Iurii TIMROV
Postdoctoral
Dear Iurii,
Thanks for your response.
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> For the HP calculation you can try alpha_mix(1)=0.1 or even 0.05. Also
> try to use niter_max = 200 or 300.
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I have submitted one calculation with niter_max=300. It is running. Let's
see what happens.
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> For the SCF calculation degauss=0.004 Ry is
Dear Dr. Lurii,
Thank you so much for this great advice.
Regards
Yuvam Bhateja
On Mon, 17 Aug 2020, 2:09 pm Timrov Iurii, wrote:
> Dear Yuvam Bhateja,
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> > I am also simulating the same AFM Mott insulator.
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> > For structural optimization I usually use occupation="smearing" and
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Dear Prasenjit,
For the HP calculation you can try alpha_mix(1)=0.1 or even 0.05. Also try to
use niter_max = 200 or 300.
For the SCF calculation degauss=0.004 Ry is very small. The system is gapped or
metallic at the PBE level? Maybe you can try larger values for degauss? Also
you can try
Dear Iurii,
Thanks for your prompt response. I would just like to point out that the
calculation is converging for a smaller q-mesh, 2x2x2 in my case. When I go
to higher k-mesh, some of the k-points are not converging (within 100
iterations). I have not yet tried increasing the no. of
Dear Yuvam Bhateja,
> I am also simulating the same AFM Mott insulator.
> For structural optimization I usually use occupation="smearing" and
> smearing="Gaussian".
> Is it the correct way or should I choose different options.
That is fine. You can use also other smearing options, but in any
Dear experts,
Hope you are doing well.
I want to enable van der Waal interaction with my heterogeneous system
having Cr2O3 and graphene stacked.
The interaction between the layers is week van der Waal interaction but it
wasn't mentioned what type of van der Waal in previous publications.
My
Dear Prasenjit Ghosh,
> Can someone please indicate other input parameters that can be tuned to reach
> convergence?
You can check the HP documentation, but there are not that many parameters that
can help to converge the HP calculation. Typically, the reason why HP does not
converge is
Hi
It’s strange. Have you checked whether this happens only in library mode or
always ? What about if you use uspp instead of paw ?
Sent from Mail for Windows 10
From: Antoine Jay
Sent: Monday, August 17, 2020 9:16 AM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users]?==?utf-8?q?
Dear Stephano,
I reduced diago_thr_init to 1.0D-13 but it changed nothing to the first
estimated scf accuracy.:
Initial potential from superposition of free atoms
a scf correction to at. rho is read
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